ergo
Purification_sp2acc< MatrixType > Class Template Reference

Purification_sp2acc is a class which provides an interface for SP2ACC recursive expansion. More...

#include <purification_sp2acc.h>

Inheritance diagram for Purification_sp2acc< MatrixType >:
PurificationGeneral< MatrixType >

Public Types

typedef PurificationGeneral< MatrixType >::real real
 
typedef PurificationGeneral< MatrixType >::IntervalType IntervalType
 
typedef PurificationGeneral< MatrixType >::NormType NormType
 
typedef PurificationGeneral< MatrixType >::VectorTypeInt VectorTypeInt
 
typedef PurificationGeneral< MatrixType >::VectorTypeReal VectorTypeReal
 
typedef generalVector VectorType
 
- Public Types inherited from PurificationGeneral< MatrixType >
typedef ergo_real real
 
typedef intervalType IntervalType
 
typedef mat::normType NormType
 
typedef std::vector< int > VectorTypeInt
 
typedef std::vector< realVectorTypeReal
 
typedef generalVector VectorType
 
typedef MatrixType MatrixTypeWrapper
 

Public Member Functions

 Purification_sp2acc ()
 
virtual void set_init_params ()
 
virtual void get_poly (const int it, int &poly, real &alpha)
 
virtual void set_poly (const int it)
 
virtual void estimate_number_of_iterations (int &numit)
 
virtual void purify_X (const int it)
 
virtual void purify_bounds (const int it)
 
virtual void save_other_iter_info (IterationInfo &iter_info, int it)
 
virtual void apply_inverse_poly_vector (const int it, VectorTypeReal &bounds_from_it)
 
virtual void return_constant_C (const int it, real &Cval)
 
virtual real apply_poly (const int it, real x)
 
virtual real compute_derivative (const int it, real x, real &DDf)
 
- Public Member Functions inherited from PurificationGeneral< MatrixType >
 PurificationGeneral ()
 
virtual void initialize (const MatrixType &F_, const IntervalType &lumo_bounds_, const IntervalType &homo_bounds_, int maxit_, real error_sub_, real error_eig_, bool use_new_stopping_criterion_, NormType norm_truncation, NormType norm_stop_crit, int nocc_)
 Set imporatant parameters for the recursive expansion. More...
 
virtual void PurificationStart ()
 Start recursive expansion. More...
 
virtual void clear ()
 Clear all matrices in the class. More...
 
void set_spectrum_bounds (real eigmin, real eigmax)
 Set spectrum bounds. More...
 
void get_spectrum_bounds (real &eigmin, real &eigmax)
 Get spectrum bounds. More...
 
int get_exact_number_of_puri_iterations ()
 
int get_est_number_of_puri_iterations ()
 
virtual real total_subspace_error (int it)
 
void set_eigenvectors_params (string eigenvectors_method_, string eigenvectors_iterative_method_, real eigensolver_accuracy_, int eigensolver_maxiter_, int scf_step_, bool try_eigv_on_next_iteration_if_fail_)
 Set parameters for computing eigenvectors. More...
 
void set_eigenvectors_params (string eigenvectors_method_, string eigenvectors_iterative_method_, real eigensolver_accuracy_, int eigensolver_maxiter_, int scf_step_, bool try_eigv_on_next_iteration_if_fail_, bool use_prev_vector_as_initial_guess_, const std::vector< VectorType > &eigVecOCCRef, const std::vector< VectorType > &eigVecUNOCCRef)
 Set parameters for computing eigenvectors - long version. More...
 
void extract_computed_eigenpairs (std::vector< VectorType > &eigVecUNOCCref, std::vector< VectorType > &eigVecOCCref, std::vector< real > &eigValUNOCCref, std::vector< real > &eigValOCCref)
 
void set_compute_eigenvectors_in_each_iteration ()
 
void unset_compute_eigenvectors_in_each_iteration ()
 
void set_number_of_eigenvectors_to_compute (const int occ, const int unocc)
 
int get_number_of_occ_eigenvectors_to_compute () const
 
int get_number_of_unocc_eigenvectors_to_compute () const
 
void set_jump_over_X_iter_proj_method (int val)
 
int get_jump_over_X_iter_proj_method () const
 
void set_go_back_X_iter_proj_method (int val)
 
int get_go_back_X_iter_proj_method () const
 
void compute_eigenvectors_without_diagonalization_on_F (const MatrixType &F, int eigensolver_maxiter_for_F)
 
void gen_matlab_file_norm_diff (const char *filename) const
 Create MATLAB .m file which plots the idempotency error in each recursive expansion iteration. More...
 
void gen_matlab_file_threshold (const char *filename) const
 Create MATLAB .m file which plots the actual introduced error after truncation of the matrix X_i in each recursive expansion iteration. More...
 
void gen_matlab_file_nnz (const char *filename) const
 Create MATLAB .m file which plots the number of non-zero elements in matrices X_i and X_i^2 in each recursive expansion iteration. More...
 
void gen_matlab_file_eigs (const char *filename) const
 Create MATLAB .m file which plots the homo and lumo bounds in each recursive expansion iteration. More...
 
void gen_matlab_file_time (const char *filename) const
 Create MATLAB .m file which creates a bar plot presenting time spent on various parts of the iteration (such as matrix square and computation of eigenvectors) in each recursive expansion iteration. More...
 
virtual ~PurificationGeneral ()
 Create MATLAB .m file which plots a condition number of a problem of computing the density matrix in each recursive expansion iteration. More...
 

Public Attributes

VectorTypeReal VecAlpha
 
- Public Attributes inherited from PurificationGeneral< MatrixType >
PuriInfo info
 Fill in during purification with useful information. More...
 
MatrixType X
 Matrix X. More...
 
MatrixType Xsq
 Matrix X^2. More...
 

Static Public Attributes

static const real deltaTurnOffAcc = 0.01
 

Additional Inherited Members

- Static Public Member Functions inherited from PurificationGeneral< MatrixType >
static real get_epsilon ()
 Get machine epsilon. More...
 
static real get_max_double ()
 Get largest number. More...
 
static real get_min_double ()
 Get smallest number. More...
 
- Protected Member Functions inherited from PurificationGeneral< MatrixType >
virtual bool is_initialized () const
 Check is function initialize() is already called. More...
 
virtual bool puri_is_prepared () const
 Check is function prepare_to_purification() is already called. More...
 
virtual void prepare_to_purification ()
 Prepare data for recursive expansion. More...
 
virtual void prepare_to_purification_eigenvectors ()
 Prepare data related to the eigenvectors computations. More...
 
virtual void purification_process ()
 Run recursive expansion. More...
 
virtual void eigenvalue_bounds_estimation ()
 Estimate eigenvalues near homo-lumo gap. More...
 
void save_matrix_now (string str)
 
void save_matrix_A_now (const MatrixType &A, string str)
 
virtual void compute_spectrum_bounds ()
 Compute spectrum bounds. More...
 
virtual void compute_X ()
 Get matrix X0 by mapping spectrum of F into [0,1] in reverse order. More...
 
void map_bounds_to_0_1 ()
 Get eigenvalue bounds for X0. More...
 
virtual void check_standard_stopping_criterion (const real XmX2_norm, int &stop)
 Check stopping criterion (obsolete). More...
 
virtual void check_new_stopping_criterion (const int it, const real XmX2_norm_it, const real XmX2_norm_itm2, const real XmX2_trace, int &stop, real &estim_order)
 Check stopping criterion. More...
 
virtual void stopping_criterion (IterationInfo &iter_info, int &stop, real &estim_order)
 Choose stopping criterion and check it. More...
 
int get_int_eig_iter_method (string eigenvectors_iterative_method)
 
int get_int_eig_method (string eigenvectors_method)
 
void compute_eigenvectors_without_diagonalization (int it, IterationInfo &iter_info)
 Compute HOMO and LUMO eigenvalues and eigenvectors of the matrix F. More...
 
void compute_eigenvectors_without_diagonalization_last_iter_proj ()
 
void projection_method_one_puri_iter (int current_iteration)
 
void compute_eigenvector (MatrixType const &M, std::vector< VectorType > &eigVec, std::vector< real > &eigVal, int it, bool is_homo)
 
void set_eigenvectors_params_basic (string eigenvectors_method_, string eigenvectors_iterative_method_, real eigensolver_accuracy_, int eigensolver_maxiter_, int scf_step_, bool try_eigv_on_next_iteration_if_fail_, bool use_prev_vector_as_initial_guess_)
 Set parameters for computing eigenvectors. More...
 
double get_nnz_X (size_t &nnzX)
 Get nnz of X in %. More...
 
double get_nnz_X ()
 Get nnz of X in %. More...
 
double get_nnz_Xsq (size_t &nnzXsq)
 Get nnz of X^2 in %. More...
 
double get_nnz_Xsq ()
 Get nnz of X^2 in %. More...
 
void estimate_homo_lumo (const VectorTypeReal &XmX2_norm_mixed, const VectorTypeReal &XmX2_norm_frob, const VectorTypeReal &XmX2_trace)
 Get homo and lumo bounds from traces and norms of Xi-Xi^2. More...
 
void get_eigenvalue_estimates (const VectorTypeReal &XmX2_norm_mixed, const VectorTypeReal &XmX2_norm_frob, const VectorTypeReal &XmX2_trace)
 Get homo and lumo bounds from traces and norms of Xi-Xi^2. More...
 
virtual void determine_iteration_for_eigenvectors ()
 Determine in which iterations will be computed homo and lumo eigenvectors. More...
 
virtual void get_iterations_for_lumo_and_homo (int &chosen_iter_lumo, int &chosen_iter_homo)
 Find the best iterations for computing eigenvectors. More...
 
virtual void check_eigenvectors_at_the_end ()
 
virtual void discard_homo_eigenvector ()
 
virtual void discard_lumo_eigenvector ()
 
void output_norms_and_traces (IterationInfo &iter_info) const
 
void output_separate_total_times (PuriInfo &info) const
 
void output_time_WriteAndReadAll () const
 
void check_homo_lumo_eigenvalues (real &eigVal, VectorType &eigVec, bool &is_homo, bool &is_lumo, const int iter)
 
void get_eigenvalue_of_F_from_eigv_of_Xi (real &eigVal, const VectorType &eigVec)
 
void save_selected_eigenvector_to_file (const VectorType &v, int num, bool is_homo, int it=-1)
 
virtual void truncate_matrix (real &thresh, int it)
 
virtual void set_truncation_parameters ()
 
void find_shifts_every_iter ()
 /brief Find shifts sigma which will be used for construction of the filtering polynomial for computing eigenvectors. More...
 
void writeToTmpFile (MatrixType &A) const
 
void readFromTmpFile (MatrixType &A) const
 
- Protected Attributes inherited from PurificationGeneral< MatrixType >
MatrixType F
 Matrix F. More...
 
std::vector< MatrixTypevec_matrices_Xi
 Save matrices Xi in each iteration (if used projection method for computing eigenvectors). More...
 
bool initialized_flag
 
bool puri_is_prepared_flag
 
bool use_new_stopping_criterion
 True for new stopping criterion. More...
 
int additional_iterations
 Do a few more iterations after convergence. More...
 
int maxit
 Maximum number of iterations. More...
 
int check_stopping_criterion_iter
 Iteration when to start to check stopping criterion. More...
 
int nocc
 Number of occupied orbitals. More...
 
NormType normPuriTrunc
 Norm used for the truncation of matrices. More...
 
NormType normPuriStopCrit
 Norm used in the stopping criterion Can be mat::frobNorm, mat::mixedNorm, or mat::euclNorm. More...
 
real error_sub
 Allowed error in invariant subspaces. More...
 
real error_eig
 Error in eigenvalues (used just in old stopping criterion). More...
 
real error_per_it
 Error allowed in each iteration due to truncation. More...
 
real constant_C
 Asymptotic constant C needed for the new stopping criterion. More...
 
real gammaStopEstim
 Used on the stopping criterion for estimation of eigenvalues from purification. More...
 
VectorTypeInt VecPoly
 Polynomials computed in the function estimated_number_of_iterations() VecPoly[i] = 1 if we use X=X^2 VecPoly[i] = 0 if we use X=2X-X^2 (or their accelerated versions) More...
 
VectorTypeReal VecGap
 Gap computed using inner homo and lumo bounds on each iteration. More...
 
VectorTypeReal ITER_ERROR_VEC
 (Eigenvectors) Maximum error introduced in each iteration. More...
 
VectorTypeReal SIGMA_HOMO_VEC
 
VectorTypeReal SIGMA_LUMO_VEC
 (Eigenvectors) Approximation of shifts in each iteration. More...
 
VectorTypeReal EIG_ABS_GAP_LUMO_VEC
 
VectorTypeReal EIG_ABS_GAP_HOMO_VEC
 (Eigenvectors) Absolute and relative gap in filter for lumo eigenvalue. More...
 
VectorTypeReal EIG_REL_GAP_LUMO_VEC
 
VectorTypeReal EIG_REL_GAP_HOMO_VEC
 (Eigenvectors) Absolute and relative gap in filter for homo eigenvalue. More...
 
int number_of_occ_eigenvectors
 
int number_of_unocc_eigenvectors
 
int jump_over_X_iter_proj_method
 
int go_back_X_iter_proj_method
 
IntervalType homo_bounds
 (1-homo) bounds for Xi in iteration i More...
 
IntervalType lumo_bounds
 Lumo bounds for Xi in iteration i. More...
 
IntervalType homo_bounds_X0
 Initial lumo bounds for X. More...
 
IntervalType lumo_bounds_X0
 Initial lumo bounds for X. More...
 
IntervalType homo_bounds_F
 Initial lumo bounds for F. More...
 
IntervalType lumo_bounds_F
 Initial homo bounds for F. More...
 
IntervalType homo_bounds_F_new
 
IntervalType lumo_bounds_F_new
 
IntervalType spectrum_bounds
 Outer bounds for the whole spectrum of F/Xi. More...
 
bool computed_spectrum_bounds
 
int eigenvectors_method
 Chosen method for computing eigenvectors. More...
 
int eigenvectors_iterative_method
 Chosen eigensolver. More...
 
real eigensolver_accuracy
 Accuracy of the eigenvalue problem solver. More...
 
int eigensolver_maxiter
 Maximum number of iterations for eigensolver. More...
 
string eigenvectors_method_str
 
string eigenvectors_iterative_method_str
 
bool use_prev_vector_as_initial_guess
 
bool compute_eigenvectors_in_this_SCF_cycle
 
bool try_eigv_on_next_iteration_if_fail
 
VectorType eigVecLUMORef
 
VectorType eigVecHOMORef
 
std::vector< VectorTypeeigVecOCC
 Here we save eigenvectors corresponding to the occupied orbitals. More...
 
std::vector< VectorTypeeigVecUNOCC
 Here we save eigenvectors corresponding to the unoccupied orbitals. More...
 
std::vector< realeigValOCC
 Here we save eigenvalues corresponding to the occupied orbitals. More...
 
std::vector< realeigValUNOCC
 Here we save eigenvalues corresponding to the unoccupied orbitals. More...
 
real eigValLUMO
 
real eigValHOMO
 
int iter_for_homo
 
int iter_for_lumo
 
VectorTypeInt good_iterations_homo
 Iterations where homo eigenvector can be computed. More...
 
VectorTypeInt good_iterations_lumo
 Iterations where homo eigenvector can be computed. More...
 
VectorTypeInt really_good_iterations_homo
 Iterations where homo eigenvector is actually computed. More...
 
VectorTypeInt really_good_iterations_lumo
 Iterations where lumo eigenvector is actually computed. More...
 
int scf_step
 
bool compute_eigenvectors_in_each_iteration
 Compute homo and lumo eigenpairs in every iteration and save eigenvectors in txt files. More...
 

Detailed Description

template<typename MatrixType>
class Purification_sp2acc< MatrixType >

Purification_sp2acc is a class which provides an interface for SP2ACC recursive expansion.

Template Parameters
MatrixTypeType of a matrix (ex. symmMatrix).

Member Typedef Documentation

◆ IntervalType

◆ NormType

template<typename MatrixType >
typedef PurificationGeneral<MatrixType>::NormType Purification_sp2acc< MatrixType >::NormType

◆ real

template<typename MatrixType >
typedef PurificationGeneral<MatrixType>::real Purification_sp2acc< MatrixType >::real

◆ VectorType

template<typename MatrixType >
typedef generalVector Purification_sp2acc< MatrixType >::VectorType

◆ VectorTypeInt

◆ VectorTypeReal

Constructor & Destructor Documentation

◆ Purification_sp2acc()

template<typename MatrixType >
Purification_sp2acc< MatrixType >::Purification_sp2acc ( )
inline

Member Function Documentation

◆ apply_inverse_poly_vector()

template<typename MatrixType >
void Purification_sp2acc< MatrixType >::apply_inverse_poly_vector ( const int  it,
VectorTypeReal bounds_from_it 
)
virtual

◆ apply_poly()

template<typename MatrixType >
Purification_sp2acc< MatrixType >::real Purification_sp2acc< MatrixType >::apply_poly ( const int  it,
real  x 
)
virtual

◆ compute_derivative()

template<typename MatrixType >
Purification_sp2acc< MatrixType >::real Purification_sp2acc< MatrixType >::compute_derivative ( const int  it,
real  x,
real DDf 
)
virtual

◆ estimate_number_of_iterations()

template<typename MatrixType >
void Purification_sp2acc< MatrixType >::estimate_number_of_iterations ( int &  numit)
virtual

◆ get_poly()

template<typename MatrixType >
void Purification_sp2acc< MatrixType >::get_poly ( const int  it,
int &  poly,
real alpha 
)
virtual

◆ purify_bounds()

template<typename MatrixType >
void Purification_sp2acc< MatrixType >::purify_bounds ( const int  it)
virtual

◆ purify_X()

template<typename MatrixType >
void Purification_sp2acc< MatrixType >::purify_X ( const int  it)
virtual

◆ return_constant_C()

template<typename MatrixType >
void Purification_sp2acc< MatrixType >::return_constant_C ( const int  it,
real Cval 
)
virtual

◆ save_other_iter_info()

template<typename MatrixType >
void Purification_sp2acc< MatrixType >::save_other_iter_info ( IterationInfo iter_info,
int  it 
)
virtual

◆ set_init_params()

◆ set_poly()

template<typename MatrixType >
void Purification_sp2acc< MatrixType >::set_poly ( const int  it)
virtual

Member Data Documentation

◆ deltaTurnOffAcc

template<typename MatrixType >
const Purification_sp2acc< MatrixType >::real Purification_sp2acc< MatrixType >::deltaTurnOffAcc = 0.01
static

◆ VecAlpha

template<typename MatrixType >
VectorTypeReal Purification_sp2acc< MatrixType >::VecAlpha

The documentation for this class was generated from the following file: